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Sourcery dict comprehension and related fixes 0 of 4 checklist items completed!3327updated
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sourcery fixes d-f 0 of 4 checklist items completed!3326updated
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Sourcery fixes a-c 0 of 4 checklist items completed!3325updated
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Apply "UP" ruff fixes 0 of 4 checklist items completed!3324
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Apply ruff "SIM" fix 0 of 4 checklist items completed!3323
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Apply "RUF" ruff fixes 0 of 4 checklist items completed!3322updated
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Apply ruff RSE fixes 0 of 4 checklist items completed!3321updated
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Apply ruff RET fixes 0 of 4 checklist items completed!3320updated
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Apply ruff PT fixes 0 of 4 checklist items completed!3319updated
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Apply ruff PL fixes 0 of 4 checklist items completed!3318updated
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ruff FBT003 fixes 0 of 4 checklist items completed!3317updated
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Ruff C4 fix 0 of 4 checklist items completed!3316updated
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Minimal ruff fixes 0 of 4 checklist items completed!3315updated
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Allow for the user to override the templates in GenericFileIOCalculators 1 of 3 checklist items completed!3313 3.23.0
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Add PWmat module (io, calculator) 2 of 4 checklist items completed!3312
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Add additional dipole-moment parser from `l601.exe` in `read_gaussian_out` (issue reported in !3306 fixed) 2 of 2 checklist items completed!3311
- Merged
- 1
updated -
[Draft] ENH: Proper restarting during optimisations/MDs 4 of 9 checklist items completed!3310
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MAINT: Move `CastepParam` and `CastepCell` into the `io` directory 1 of 1 checklist item completed!3309
- Merged
- 1
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Add `custom_per_atom_properties` and `custom_per_config_properties` options to `write_extxyz` 4 of 4 checklist items completed!3308